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	hartrees
Energy at 0K	-287.779849
Energy at 298.15K	-287.790418
HF Energy	-287.779849
Nuclear repulsion energy	238.645299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3791	3611	46.63
2	A	3646	3473	43.82
3	A	3145	2996	41.30
4	A	3143	2994	42.53
5	A	3118	2970	8.68
6	A	3097	2950	16.43
7	A	3079	2933	24.55
8	A	3053	2909	34.89
9	A	3051	2907	16.24
10	A	1815	1729	365.44
11	A	1638	1560	140.14
12	A	1528	1456	8.74
13	A	1517	1446	9.70
14	A	1515	1444	2.72
15	A	1488	1418	8.98
16	A	1444	1375	70.46
17	A	1435	1367	10.88
18	A	1380	1314	43.40
19	A	1339	1276	21.43
20	A	1285	1224	49.05
21	A	1266	1206	6.87
22	A	1149	1095	0.61
23	A	1135	1081	2.34
24	A	1088	1037	2.07
25	A	1066	1016	2.67
26	A	945	901	2.95
27	A	906	863	0.63
28	A	864	823	2.44
29	A	773	737	4.99
30	A	677	644	5.88
31	A	613	584	12.50
32	A	525	500	7.71
33	A	437	416	2.65
34	A	349	332	2.34
35	A	281	268	0.21
36	A	216	206	221.50
37	A	192	183	8.12
38	A	107	102	2.47
39	A	82	78	4.15

Atom	x (Å)	y (Å)	z (Å)
C1	-2.733	-0.204	0.023
H2	-2.890	-0.347	1.098
H3	-3.523	0.458	-0.342
H4	-2.861	-1.177	-0.464
C5	-1.351	0.384	-0.258
H6	-1.229	0.550	-1.334
H7	-1.245	1.363	0.217
C8	-0.221	-0.520	0.238
H9	-0.264	-1.496	-0.260
H10	-0.347	-0.710	1.312
N11	2.177	-0.778	-0.168
H12	3.119	-0.418	-0.175
H13	2.044	-1.773	-0.100
C14	1.157	0.101	0.056
O15	1.356	1.304	0.109

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0957	1.0938	1.0960	1.5277	2.1620	2.1692	2.5402	2.8009	2.7585	4.9473	5.8592	5.0294	3.9016	4.3584
H2	1.0957		1.7678	1.7692	2.1774	3.0792	2.5310	2.8087	3.1714	2.5770	5.2404	6.1425	5.2732	4.2023	4.6612
H3	1.0938	1.7678		1.7680	2.1752	2.5016	2.5143	3.4921	3.8010	3.7670	5.8357	6.7020	6.0025	4.7105	4.9723
H4	1.0960	1.7692	1.7680		2.1817	2.5311	3.0867	2.8094	2.6245	3.1135	5.0630	6.0354	4.9548	4.2482	4.9260
C5	1.5277	2.1774	2.1752	2.1817		1.0959	1.0934	1.5294	2.1719	2.1613	3.7159	4.5423	4.0252	2.5432	2.8822
H6	2.1620	3.0792	2.5016	2.5311	1.0959		1.7514	2.1522	2.5046	3.0612	3.8374	4.6027	4.1989	2.7973	3.0545
H7	2.1692	2.5310	2.5143	3.0867	1.0934	1.7514		2.1437	3.0606	2.5112	4.0555	4.7300	4.5556	2.7184	2.6039
C8	2.5402	2.8087	3.4921	2.8094	1.5294	2.1522	2.1437		1.0968	1.0985	2.4465	3.3676	2.6106	1.5225	2.4147
H9	2.8009	3.1714	3.8010	2.6245	2.1719	2.5046	3.0606	1.0968		1.7601	2.5468	3.5523	2.3303	2.1611	3.2561
H10	2.7585	2.5770	3.7670	3.1135	2.1613	3.0612	2.5112	1.0985	1.7601		2.9274	3.7833	2.9733	2.1209	2.8991
N11	4.9473	5.2404	5.8357	5.0630	3.7159	3.8374	4.0555	2.4465	2.5468	2.9274		1.0085	1.0058	1.3652	2.2552
H12	5.8592	6.1425	6.7020	6.0354	4.5423	4.6027	4.7300	3.3676	3.5523	3.7833	1.0085		1.7313	2.0428	2.4807
H13	5.0294	5.2732	6.0025	4.9548	4.0252	4.1989	4.5556	2.6106	2.3303	2.9733	1.0058	1.7313		2.0786	3.1594
C14	3.9016	4.2023	4.7105	4.2482	2.5432	2.7973	2.7184	1.5225	2.1611	2.1209	1.3652	2.0428	2.0786		1.2206
O15	4.3584	4.6612	4.9723	4.9260	2.8822	3.0545	2.6039	2.4147	3.2561	2.8991	2.2552	2.4807	3.1594	1.2206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.892	C1	C5	H7	110.611
C1	C5	C8	112.385	H2	C1	H3	107.680
H2	C1	H4	107.655	H2	C1	C5	111.125
H3	C1	H4	107.687	H3	C1	C5	111.061
H4	C1	C5	111.454	C5	C8	H9	110.498
C5	C8	H10	109.569	C5	C8	C14	112.877
H6	C5	H7	106.253	H6	C5	C8	109.004
H7	C5	C8	108.492	C8	C14	N11	115.710
C8	C14	O15	122.974	H9	C8	H10	106.595
H9	C8	C14	110.124	H10	C8	C14	106.922
N11	C14	O15	121.315	H12	N11	H13	118.529
H12	N11	C14	117.982	H13	N11	C14	121.755

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.562
2	H	0.153
3	H	0.162
4	H	0.150
5	C	-0.193
6	H	0.160
7	H	0.187
8	C	-0.328
9	H	0.144
10	H	0.186
11	N	-0.609
12	H	0.337
13	H	0.312
14	C	0.432
15	O	-0.530

	x	y	z	Total
	0.019	-3.800	-0.160	3.804
CHELPG
AIM
ESP

	x	y	z
x	9.976	-0.278	-0.187
y	-0.278	8.964	0.029
z	-0.187	0.029	7.015

<r²>	217.601
(<r²>)^1/2	14.751

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)